3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 41 0 0 0 0 0 0 0999 V2000
5.3863 -1.3940 -0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4600 0.6672 -0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 -0.4113 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 0.4876 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5474 0.3677 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2963 -0.3407 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8232 -0.4813 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 0.5567 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1055 0.3534 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 -0.2693 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3782 -0.4973 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 0.6274 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6535 0.3232 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3514 -0.1668 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8195 0.1773 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1980 -1.0722 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2071 -1.0582 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0025 1.1296 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0187 1.1468 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5615 1.0407 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 1.0101 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3312 -0.9845 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 -0.9987 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7956 -1.1447 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8386 -1.1257 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5090 1.1861 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5230 1.2289 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1313 1.0251 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0880 0.9898 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 -0.9298 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8380 -0.9176 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4233 -1.0985 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3354 -1.2006 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0426 1.2846 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 1.2602 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7496 1.0160 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5293 -0.3331 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6594 0.9058 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3238 1.6733 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2701 0.3746 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3672 0.7263 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8517 -0.8939 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
2 39 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-methyldodecanamide
4.2 InChI
InChI=1S/C13H27NO/c1-3-4-5-6-7-8-9-10-11-12-13(15)14-2/h3-12H2,1-2H3,(H,14,15)
4.3 InChIKey
APWSJINSLHHRPD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=O)NC
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
